(1R,4R,9S,10R,13R,15R)-15-hydroxy-15-(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-9-carbaldehyde

C20H32O3 — CID 177405334

IUPAC(1R,4R,9S,10R,13R,15R)-15-hydroxy-15-(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-9-carbaldehyde
SMILESCC1(C)CCC[C@]2(C=O)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)C[C@]3(O)CO
InChIInChI=1S/C20H32O3/c1-17(2)7-3-8-18(12-21)15(17)6-9-19-10-14(4-5-16(18)19)11-20(19,23)13-22/h12,14-16,22-23H,3-11,13H2,1-2H3/t14-,15-,16+,18+,19-,20+/m1/s1
InChIKeySLTCYPUYBSBNPJ-OWJTWYAJSA-N
MW320.47 g/mol
LogP3.32
Rot. Bonds2

About (1R,4R,9S,10R,13R,15R)-15-hydroxy-15-(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-9-carbaldehyde

(1R,4R,9S,10R,13R,15R)-15-hydroxy-15-(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-9-carbaldehyde (PubChem CID 177405334) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1R,4R,9S,10R,13R,15R)-15-hydroxy-15-(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-9-carbaldehyde.

Molecular Properties

Compound Name(1R,4R,9S,10R,13R,15R)-15-hydroxy-15-(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-9-carbaldehyde
PubChem CID177405334
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1R,4R,9S,10R,13R,15R)-15-hydroxy-15-(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-9-carbaldehyde
SMILESCC1(C)CCC[C@]2(C=O)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)C[C@]3(O)CO
InChIInChI=1S/C20H32O3/c1-17(2)7-3-8-18(12-21)15(17)6-9-19-10-14(4-5-16(18)19)11-20(19,23)13-22/h12,14-16,22-23H,3-11,13H2,1-2H3/t14-,15-,16+,18+,19-,20+/m1/s1
InChIKeySLTCYPUYBSBNPJ-OWJTWYAJSA-N
XLogP3.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (1R,4R,9S,10R,13R,15R)-15-hydroxy-15-(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-9-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,9S,10R,13R,15R)-15-hydroxy-15-(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-9-carbaldehyde?
The IUPAC name of (1R,4R,9S,10R,13R,15R)-15-hydroxy-15-(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-9-carbaldehyde (CID 177405334) is (1R,4R,9S,10R,13R,15R)-15-hydroxy-15-(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-9-carbaldehyde.
What is the SMILES notation for (1R,4R,9S,10R,13R,15R)-15-hydroxy-15-(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-9-carbaldehyde?
The canonical SMILES for (1R,4R,9S,10R,13R,15R)-15-hydroxy-15-(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-9-carbaldehyde is CC1(C)CCC[C@]2(C=O)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)C[C@]3(O)CO.
What is the InChIKey of (1R,4R,9S,10R,13R,15R)-15-hydroxy-15-(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-9-carbaldehyde?
The InChIKey is SLTCYPUYBSBNPJ-OWJTWYAJSA-N. The full InChI is InChI=1S/C20H32O3/c1-17(2)7-3-8-18(12-21)15(17)6-9-19-10-14(4-5-16(18)19)11-20(19,23)13-22/h12,14-16,22-23H,3-11,13H2,1-2H3/t14-,15-,16+,18+,19-,20+/m1/s1.
What are the key properties of (1R,4R,9S,10R,13R,15R)-15-hydroxy-15-(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-9-carbaldehyde?
(1R,4R,9S,10R,13R,15R)-15-hydroxy-15-(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-9-carbaldehyde has a molecular weight of 320.47 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,9S,10R,13R,15R)-15-hydroxy-15-(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-9-carbaldehyde is sourced from PubChem (CID 177405334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).